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Information card for entry 4118530
Preview
Coordinates | 4118530.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H16 N6 O4 S |
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Calculated formula | C10 H16 N6 O4 S |
SMILES | S1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)[C@@H](O)CO)c(nc3)C(=O)N.O.S1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)[C@H](O)CO)c(nc3)C(=O)N.O |
Title of publication | Multicomponent Assembly of Proposed DNA Precursors in Water |
Authors of publication | Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Journal issue | 33 |
Pages of publication | 13889 - 13895 |
a | 8.7 ± 0.0003 Å |
b | 20.0767 ± 0.0008 Å |
c | 23.68 ± 0.001 Å |
α | 97.662 ± 0.002° |
β | 91.72 ± 0.002° |
γ | 90.016 ± 0.002° |
Cell volume | 4097.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0692 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1501 |
Weighted residual factors for all reflections included in the refinement | 0.1587 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118530.html
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Users of the data should acknowledge the original authors of the
structural data.